[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate

C18H15F2N5O2 — CID 2554918

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C18H15F2N5O2/c1-10-4-2-3-5-14(10)22-18-24-15(23-17(21)25-18)9-27-16(26)12-7-6-11(19)8-13(12)20/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyTVMYORXOHHSQLY-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.14
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate (PubChem CID 2554918) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate
PubChem CID2554918
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C18H15F2N5O2/c1-10-4-2-3-5-14(10)22-18-24-15(23-17(21)25-18)9-27-16(26)12-7-6-11(19)8-13(12)20/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChIKeyTVMYORXOHHSQLY-UHFFFAOYSA-N
XLogP3.14
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate (CID 2554918) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(F)cc2F)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate?
The InChIKey is TVMYORXOHHSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c1-10-4-2-3-5-14(10)22-18-24-15(23-17(21)25-18)9-27-16(26)12-7-6-11(19)8-13(12)20/h2-8H,9H2,1H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate has a molecular weight of 371.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4-difluorobenzoate is sourced from PubChem (CID 2554918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).